Structure of molecule 21651

Molecule card · MolClass #21651

3237

3237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
21651
InChIKey
GBZBLLVKJIQDQX-LADGPHEKSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1csc(N)n1))C(C3CCCCC3)C4CCCCC4
Standard InChI
InChI=1S/C29H47N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h18-20,22-24H,4-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
Stored Murcko scaffold
n1cscc1CN[CH]C2N([CH]CC(C3CCCCC3)C4CCCCC4)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
154.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
561.782 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.134
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3237